pentyl 2-chloro-5-sulfanylbenzoate

C12H15ClO2S — CID 107018636

IUPACpentyl 2-chloro-5-sulfanylbenzoate
SMILESCCCCCOC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H15ClO2S/c1-2-3-4-7-15-12(14)10-8-9(16)5-6-11(10)13/h5-6,8,16H,2-4,7H2,1H3
InChIKeyXLYFAVYZVUMZMW-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.98
Rot. Bonds5

About pentyl 2-chloro-5-sulfanylbenzoate

pentyl 2-chloro-5-sulfanylbenzoate (PubChem CID 107018636) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is pentyl 2-chloro-5-sulfanylbenzoate.

Molecular Properties

Compound Namepentyl 2-chloro-5-sulfanylbenzoate
PubChem CID107018636
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Namepentyl 2-chloro-5-sulfanylbenzoate
SMILESCCCCCOC(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H15ClO2S/c1-2-3-4-7-15-12(14)10-8-9(16)5-6-11(10)13/h5-6,8,16H,2-4,7H2,1H3
InChIKeyXLYFAVYZVUMZMW-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-propoxyethyl 2-chloro-5-sulfanylbenzoate
CID 107018766
hexadecyl 2,5-dichlorobenzoate
CID 100931505
heptyl 3,4-dichlorobenzoate
CID 122397829
heptyl 2,5-dichloropyridine-4-carboxylate
CID 114929183
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280
propyl 2,5-dichlorobenzoate
CID 43389536
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of pentyl 2-chloro-5-sulfanylbenzoate?
The IUPAC name of pentyl 2-chloro-5-sulfanylbenzoate (CID 107018636) is pentyl 2-chloro-5-sulfanylbenzoate.
What is the SMILES notation for pentyl 2-chloro-5-sulfanylbenzoate?
The canonical SMILES for pentyl 2-chloro-5-sulfanylbenzoate is CCCCCOC(=O)c1cc(S)ccc1Cl.
What is the InChIKey of pentyl 2-chloro-5-sulfanylbenzoate?
The InChIKey is XLYFAVYZVUMZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-2-3-4-7-15-12(14)10-8-9(16)5-6-11(10)13/h5-6,8,16H,2-4,7H2,1H3.
What are the key properties of pentyl 2-chloro-5-sulfanylbenzoate?
pentyl 2-chloro-5-sulfanylbenzoate has a molecular weight of 258.77 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-chloro-5-sulfanylbenzoate is sourced from PubChem (CID 107018636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).